5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid

C13H17F2N3O3 — CID 166307526

IUPAC5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
SMILESCC(C)(CC(=O)N1Cc2[nH]ncc2C1C(=O)O)CC(F)F
InChIInChI=1S/C13H17F2N3O3/c1-13(2,3-9(14)15)4-10(19)18-6-8-7(5-16-17-8)11(18)12(20)21/h5,9,11H,3-4,6H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyCQHXEPAGWBSOPM-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.95
Rot. Bonds5

About 5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid

5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid (PubChem CID 166307526) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is 5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
PubChem CID166307526
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
SMILESCC(C)(CC(=O)N1Cc2[nH]ncc2C1C(=O)O)CC(F)F
InChIInChI=1S/C13H17F2N3O3/c1-13(2,3-9(14)15)4-10(19)18-6-8-7(5-16-17-8)11(18)12(20)21/h5,9,11H,3-4,6H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyCQHXEPAGWBSOPM-UHFFFAOYSA-N
XLogP1.95
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The IUPAC name of 5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid (CID 166307526) is 5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid is CC(C)(CC(=O)N1Cc2[nH]ncc2C1C(=O)O)CC(F)F.
What is the InChIKey of 5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The InChIKey is CQHXEPAGWBSOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-13(2,3-9(14)15)4-10(19)18-6-8-7(5-16-17-8)11(18)12(20)21/h5,9,11H,3-4,6H2,1-2H3,(H,16,17)(H,20,21).
What are the key properties of 5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-difluoro-3,3-dimethylpentanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid is sourced from PubChem (CID 166307526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).